LMST01130080
  LIPID_MAPS_STRUCTURE_DATABASE

 34 38  0     0  0            999 V2000
    8.3332    8.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    8.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    6.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994    6.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1326    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1326    8.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994    8.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    8.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994    9.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1326   10.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    9.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    8.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9320    8.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9320    9.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989   10.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656   10.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    8.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989   11.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032   10.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1326    9.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1790    7.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    7.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8032   11.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8032   12.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989   13.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948   12.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948   11.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989   13.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7981   10.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333    9.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
 17 21  1  6  0  0  0
  3 22  1  1  0  0  0
  8 23  1  1  0  0  0
  9 24  1  6  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 20  2  0  0  0  0
 29 32  2  0  0  0  0
 16 33  1  1     0  0
  1 34  1  1     0  0
M  END
> <LM_ID>
LMST01130080

> <COMMON_NAME>
1beta,16beta-dihydroxybufalin

> <SYSTEMATIC_NAME>
1beta,3beta,14beta,16beta-tetrahydroxy-5beta-bufa-20,22-dienolide

> <FORMULA>
C24H34O6

> <MASS>
418.24

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RMFGOJNAZFIFPE-QHSJHSLLSA-N

> <INCHI>
InChI=1S/C24H34O6/c1-22-8-7-16-17(5-4-14-9-15(25)10-19(27)23(14,16)2)24(22,29)11-18(26)21(22)13-3-6-20(28)30-12-13/h3,6,12,14-19,21,25-27,29H,4-5,7-11H2,1-2H3/t14-,15-,16+,17-,18+,19-,21+,22-,23+,24+/m1/s1

> <SMILES>
[C@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@]2([H])C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:4;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
171896

> <CITATION>
39260588

$$$$